Browsing by Subject "ab initio"

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Atmospheric Oxidation of Methyl Propanoate by the OH radical

Mahmoud, M.A.M.; El-Demerdash, S.H.; El-Gogary, T.M.; El-Nahas, A.M. (Article)

Atmospheric oxidation of methyl propanoate (MP) by the OH radical has been performed using density functional theory (BMK, BBIK) and ab initio (MP2, CBS-QB3) calculations. The thermodynamic and kinetic parameters are ...